2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile

C13H15BrClNO — CID 82781123

IUPAC2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
SMILESCCCC(C#N)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4H2,1-2H3
InChIKeyHPTFFBGABXVTFQ-UHFFFAOYSA-N
MW316.63 g/mol
LogP4.25
Rot. Bonds4

About 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile

2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile (PubChem CID 82781123) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
PubChem CID82781123
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
SMILESCCCC(C#N)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4H2,1-2H3
InChIKeyHPTFFBGABXVTFQ-UHFFFAOYSA-N
XLogP4.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
CID 82781129
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
2-(4-bromo-2-chlorophenyl)propan-2-ol
CID 58764285
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
2-(4-bromo-2-chlorophenyl)-6-methylheptan-2-ol
CID 83157267
2-(4-bromo-2-chlorophenyl)-1-methoxypropan-2-ol
CID 82779920
2-(4-bromo-2-chlorophenyl)-1-(tert-butylamino)propan-2-ol
CID 82780730
1-(4-bromo-2-chlorophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanol
CID 114637925
1-(4-bromo-2-chlorophenyl)-1-cyclopropylethanol
CID 82779522
2-(4-bromo-2-chlorophenyl)nonan-2-amine
CID 82779733
1-[[2-(4-bromo-2-chlorophenyl)-2-hydroxypropyl]amino]-2-methylpropan-2-ol
CID 138016345
2-(4-bromo-2-chlorophenyl)-1-(2,6-dichlorophenyl)propan-2-ol
CID 82779284

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile (CID 82781123) is 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile is CCCC(C#N)C(C)(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile?
The InChIKey is HPTFFBGABXVTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4H2,1-2H3.
What are the key properties of 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile?
2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile has a molecular weight of 316.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile is sourced from PubChem (CID 82781123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).